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{
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"structure_string": "Fe8 O6 F10\n1.0\n4.761790 0.000000 0.000000\n-0.076330 7.835066 0.000000\n-0.039485 -2.116783 7.666203\nFe O F\n8 6 10\ndirect\n0.551992 0.866735 0.137935 Fe\n0.448008 0.133265 0.862065 Fe\n0.514592 0.631092 0.398125 Fe\n0.485408 0.368908 0.601875 Fe\n0.000000 0.500000 0.000000 Fe\n0.041844 0.258686 0.239626 Fe\n0.000000 0.000000 0.500000 Fe\n0.958156 0.741314 0.760374 Fe\n0.193490 0.270810 0.023859 O\n0.302128 0.408837 0.397969 O\n0.306537 0.157585 0.644342 O\n0.697872 0.591163 0.602031 O\n0.693463 0.842415 0.355658 O\n0.806510 0.729190 0.976141 O\n0.207832 0.025623 0.255152 F\n0.212346 0.534432 0.772792 F\n0.198318 0.770734 0.548751 F\n0.307302 0.658473 0.164025 F\n0.303804 0.901236 0.899705 F\n0.692698 0.341527 0.835975 F\n0.696196 0.098764 0.100295 F\n0.792168 0.974377 0.744848 F\n0.787654 0.465568 0.227208 F\n0.801682 0.229266 0.451249 F\n",
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{
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{
"id": "mp-1374388",
"created_at": "2022-09-04T14:42:38.107980Z",
"structure_string": "Li8 V6 Cr2 O16\n1.0\n5.177037 0.000000 0.000000\n-1.734456 5.726402 0.000000\n-0.863232 -3.371135 10.205674\nLi V Cr O\n8 6 2 16\ndirect\n0.875911 0.563506 0.126308 Li\n0.126940 0.938990 0.873135 Li\n0.624151 0.185591 0.374117 Li\n0.375849 0.814409 0.625883 Li\n0.873060 0.061010 0.126865 Li\n0.124089 0.436494 0.873692 Li\n0.627052 0.691161 0.373558 Li\n0.372948 0.308839 0.626442 Li\n0.498526 0.749573 0.000095 V\n0.249987 0.375461 0.250258 V\n0.000000 0.000000 0.500000 V\n0.501474 0.250427 0.999905 V\n0.750013 0.624539 0.749742 V\n0.000000 0.500000 0.500000 V\n0.250843 0.876920 0.250124 Cr\n0.749157 0.123080 0.749876 Cr\n0.705753 0.155101 0.566072 O\n0.291997 0.339644 0.435944 O\n0.205654 0.408977 0.064944 O\n0.794346 0.591023 0.935056 O\n0.038904 0.962476 0.688190 O\n0.455893 0.787908 0.814368 O\n0.961096 0.037524 0.311810 O\n0.544107 0.212092 0.185632 O\n0.708003 0.660356 0.564056 O\n0.294247 0.844899 0.433928 O\n0.208610 0.910426 0.065449 O\n0.791390 0.089574 0.934551 O\n0.460624 0.286044 0.812575 O\n0.956760 0.541029 0.315811 O\n0.043240 0.458971 0.684189 O\n0.539376 0.713956 0.187425 O\n",
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"formula_full": "Li8 V6 Cr2 O16",
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{
"id": "mp-1177849",
"created_at": "2022-09-04T14:42:38.165704Z",
"structure_string": "Li2 Ti1 Cr3 O8\n1.0\n5.914990 -0.030347 -0.021458\n2.931214 5.137705 -0.021458\n2.931214 1.692338 4.851028\nLi Ti Cr O\n2 1 3 8\ndirect\n0.125446 0.125446 0.125446 Li\n0.874554 0.874554 0.874554 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.262858 0.262858 0.262858 O\n0.264098 0.264098 0.712048 O\n0.264098 0.712048 0.264098 O\n0.712048 0.264098 0.264098 O\n0.287952 0.735902 0.735902 O\n0.735902 0.287952 0.735902 O\n0.735902 0.735902 0.287952 O\n0.737142 0.737142 0.737143 O\n",
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"volume": 148.28511746996136,
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"formula_full": "Li2 Ti1 Cr3 O8",
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{
"id": "mp-1042858",
"created_at": "2022-09-04T14:42:38.118526Z",
"structure_string": "Ca4 Cr6 O16\n1.0\n3.006782 -5.207900 0.000000\n3.006782 5.207900 0.000000\n0.000000 0.000000 10.562093\nCa Cr O\n4 6 16\ndirect\n0.666667 0.333333 0.023107 Ca\n0.333333 0.666667 0.523107 Ca\n0.666667 0.333333 0.430806 Ca\n0.333333 0.666667 0.930806 Ca\n0.672631 0.836316 0.245490 Cr\n0.836316 0.163684 0.745490 Cr\n0.163684 0.327369 0.245490 Cr\n0.836316 0.672631 0.745490 Cr\n0.327369 0.163684 0.745490 Cr\n0.163684 0.836316 0.245490 Cr\n0.844662 0.155338 0.157716 O\n0.689324 0.844662 0.657716 O\n0.155338 0.310676 0.657716 O\n0.844662 0.689324 0.157716 O\n0.310676 0.155338 0.157716 O\n0.155338 0.844662 0.657716 O\n0.523526 0.476474 0.846931 O\n0.047052 0.523526 0.346931 O\n0.476474 0.952948 0.346931 O\n0.523526 0.047052 0.846931 O\n0.000000 0.000000 0.345469 O\n0.000000 0.000000 0.845469 O\n0.333333 0.666667 0.143708 O\n0.952948 0.476474 0.846931 O\n0.476474 0.523526 0.346931 O\n0.666667 0.333333 0.643708 O\n",
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"formula_full": "Ca4 Cr6 O16",
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},
{
"id": "mp-20313",
"created_at": "2022-09-04T14:42:38.209190Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.881874 -0.000045 -0.002436\n-0.000061 6.171743 -0.002201\n-0.005334 -0.003771 10.599716\nFe Si O\n8 4 16\ndirect\n0.986234 0.249876 0.279589 Fe\n0.013766 0.750125 0.720412 Fe\n0.999998 0.499999 0.999999 Fe\n0.000002 0.999999 0.000000 Fe\n0.486183 0.750129 0.220296 Fe\n0.513819 0.249872 0.779705 Fe\n0.500000 0.500001 0.500000 Fe\n0.499999 0.999999 0.500000 Fe\n0.928157 0.750035 0.403562 Si\n0.429536 0.249867 0.096435 Si\n0.071842 0.249965 0.596438 Si\n0.570464 0.750133 0.903565 Si\n0.788699 0.749992 0.547673 O\n0.289277 0.249735 0.952625 O\n0.211302 0.250008 0.452327 O\n0.710722 0.750265 0.047375 O\n0.233747 0.750330 0.907743 O\n0.735297 0.250028 0.591480 O\n0.766253 0.249671 0.092256 O\n0.264704 0.749972 0.408520 O\n0.212043 0.463727 0.665307 O\n0.713015 0.536889 0.835015 O\n0.787985 0.963690 0.334748 O\n0.287648 0.036824 0.165197 O\n0.787955 0.536275 0.334693 O\n0.286984 0.463110 0.164985 O\n0.212015 0.036312 0.665253 O\n0.712354 0.963175 0.834803 O\n",
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{
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"structure_string": "Sm2 Fe2 O5\n1.0\n3.898704 0.000000 0.000000\n0.054520 4.165845 0.000000\n0.329240 0.454781 7.981057\nSm Fe O\n2 2 5\ndirect\n0.016217 0.995942 0.965245 Sm\n0.968450 0.914273 0.426498 Sm\n0.492530 0.448588 0.240968 Fe\n0.526058 0.515829 0.752043 Fe\n0.990437 0.436162 0.277097 O\n0.006773 0.512018 0.848455 O\n0.465073 0.678330 0.503987 O\n0.505567 0.971790 0.182320 O\n0.528886 0.027079 0.803386 O\n",
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"formula_full": "Sm2 Fe2 O5",
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{
"id": "mp-1215732",
"created_at": "2022-09-04T14:42:38.276715Z",
"structure_string": "Zn4 Co4 Te12 O32\n1.0\n-0.000029 -5.303263 0.000040\n-12.680458 -0.000088 2.078459\n0.007794 0.000092 -11.888684\nZn Co Te O\n4 4 12 32\ndirect\n0.789743 0.271036 0.156208 Zn\n0.289758 0.771029 0.156208 Zn\n0.289759 0.228973 0.343791 Zn\n0.789745 0.728969 0.343793 Zn\n0.207500 0.729157 0.848005 Co\n0.207503 0.270837 0.651991 Co\n0.707429 0.229143 0.847999 Co\n0.707428 0.770857 0.651997 Co\n0.858645 0.500000 0.749999 Te\n0.358651 0.000001 0.750000 Te\n0.636109 0.000000 0.250000 Te\n0.136112 0.499996 0.250001 Te\n0.196509 0.362515 0.943992 Te\n0.696570 0.862510 0.943984 Te\n0.696563 0.137493 0.556017 Te\n0.196515 0.637482 0.556009 Te\n0.304520 0.136963 0.051867 Te\n0.804552 0.636965 0.051857 Te\n0.804554 0.363036 0.448145 Te\n0.304526 0.863039 0.448129 Te\n0.916048 0.418430 0.143683 O\n0.416055 0.918431 0.143683 O\n0.416062 0.081572 0.356319 O\n0.916057 0.581569 0.356316 O\n0.579449 0.081268 0.856453 O\n0.079440 0.581288 0.856441 O\n0.079432 0.418702 0.643562 O\n0.579455 0.918738 0.643551 O\n0.489930 0.263919 0.031922 O\n0.989978 0.763927 0.031925 O\n0.989979 0.236074 0.468074 O\n0.489935 0.736081 0.468084 O\n0.018537 0.233830 0.962176 O\n0.518637 0.733810 0.962158 O\n0.518652 0.266195 0.537842 O\n0.018530 0.766166 0.537825 O\n0.380136 0.304464 0.809655 O\n0.880166 0.804470 0.809643 O\n0.880167 0.195527 0.690357 O\n0.380145 0.695534 0.690346 O\n0.122635 0.197126 0.186408 O\n0.622653 0.697132 0.186399 O\n0.622659 0.302869 0.313599 O\n0.122624 0.802878 0.313593 O\n0.885679 0.385723 0.859635 O\n0.385710 0.885697 0.859617 O\n0.385705 0.114307 0.640379 O\n0.885690 0.614274 0.640365 O\n0.611781 0.113384 0.138990 O\n0.111802 0.613388 0.138994 O\n0.111805 0.386613 0.361007 O\n0.611776 0.886612 0.361009 O\n",
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"formula_full": "Zn4 Co4 Te12 O32",
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{
"id": "mp-1193617",
"created_at": "2022-09-04T14:42:38.433381Z",
"structure_string": "Cu2 H16 Br4 O8\n1.0\n4.222773 0.000000 0.000000\n0.000000 7.516313 0.000000\n-2.949212 0.000000 11.818848\nCu H Br O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.993878 0.524340 0.707564 H\n0.006122 0.024340 0.792436 H\n0.006122 0.475660 0.292436 H\n0.993878 0.975660 0.207564 H\n0.366076 0.503967 0.701512 H\n0.633924 0.003967 0.798488 H\n0.633924 0.496033 0.298488 H\n0.366076 0.996033 0.201512 H\n0.742220 0.528281 0.857879 H\n0.257780 0.028281 0.642121 H\n0.257780 0.471719 0.142121 H\n0.742220 0.971719 0.357879 H\n0.774676 0.331334 0.815451 H\n0.225324 0.831334 0.684549 H\n0.225324 0.668666 0.184549 H\n0.774676 0.168666 0.315451 H\n0.386312 0.254549 0.523997 Br\n0.613688 0.754549 0.976003 Br\n0.613688 0.745451 0.476003 Br\n0.386312 0.245451 0.023997 Br\n0.154784 0.564439 0.663997 O\n0.845216 0.064439 0.836003 O\n0.845216 0.435561 0.336003 O\n0.154784 0.935561 0.163997 O\n0.737169 0.455479 0.789480 O\n0.262831 0.955479 0.710520 O\n0.262831 0.544521 0.210520 O\n0.737169 0.044521 0.289480 O\n",
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"formula_full": "Cu2 H16 Br4 O8",
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{
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"created_at": "2022-09-04T14:42:41.013172Z",
"structure_string": "K2 Pu1 Cl6\n1.0\n3.721960 6.406150 0.000000\n-3.721960 6.406150 0.000000\n0.000000 4.314222 6.082800\nK Pu Cl\n2 1 6\ndirect\n0.727373 0.727373 0.781817 K\n0.272627 0.272627 0.218183 K\n0.000000 0.000000 0.000000 Pu\n0.752340 0.752340 0.238344 Cl\n0.247660 0.247660 0.761656 Cl\n0.752619 0.252623 0.755663 Cl\n0.747376 0.247381 0.244337 Cl\n0.247381 0.747376 0.244337 Cl\n0.252624 0.752619 0.755663 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Pu",
"Cl"
],
"chemical_system": "Cl-K-Pu",
"density": 3.062183495117953,
"density_atomic": 0.03102702757081164,
"volume": 290.06968132734244,
"volume_molar": 19.40933834624,
"formula_full": "K2 Pu1 Cl6",
"formula_reduced": "K2PuCl6",
"formula_anonymous": "AB2C6",
"energy": -47.891925220000005,
"energy_per_atom": -5.3213250244444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.20792522,
"band_gap": 0.3467000000000001,
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"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.445000Z",
"spacegroup": 12
},
{
"id": "mp-1197003",
"created_at": "2022-09-04T14:42:38.318667Z",
"structure_string": "Pr8 Co56 B4\n1.0\n8.618583 0.000000 0.000000\n0.000000 8.618583 0.000000\n0.000000 0.000000 11.828713\nPr Co B\n8 56 4\ndirect\n0.225287 0.774713 0.500000 Pr\n0.774713 0.225287 0.500000 Pr\n0.274713 0.274713 0.000000 Pr\n0.725287 0.725287 0.000000 Pr\n0.644554 0.644554 0.500000 Pr\n0.355446 0.355446 0.500000 Pr\n0.855446 0.144554 0.000000 Pr\n0.144554 0.855446 0.000000 Pr\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.116047 Co\n0.000000 0.000000 0.616047 Co\n0.500000 0.500000 0.883953 Co\n0.000000 0.000000 0.383953 Co\n0.182041 0.817959 0.253140 Co\n0.817959 0.182041 0.253140 Co\n0.317959 0.317959 0.753140 Co\n0.682041 0.682041 0.753140 Co\n0.817959 0.182041 0.746860 Co\n0.182041 0.817959 0.746860 Co\n0.682041 0.682041 0.246860 Co\n0.317959 0.317959 0.246860 Co\n0.401201 0.598799 0.293375 Co\n0.598799 0.401201 0.293375 Co\n0.098799 0.098799 0.793375 Co\n0.901201 0.901201 0.793375 Co\n0.598799 0.401201 0.706625 Co\n0.401201 0.598799 0.706625 Co\n0.901201 0.901201 0.206625 Co\n0.098799 0.098799 0.206625 Co\n0.139366 0.536309 0.320514 Co\n0.860634 0.463691 0.320514 Co\n0.360634 0.036309 0.820514 Co\n0.639366 0.963691 0.820514 Co\n0.860634 0.463691 0.679486 Co\n0.139366 0.536309 0.679486 Co\n0.639366 0.963691 0.179486 Co\n0.360634 0.036309 0.179486 Co\n0.536309 0.139366 0.320514 Co\n0.463691 0.860634 0.320514 Co\n0.036309 0.360634 0.820514 Co\n0.963691 0.639366 0.820514 Co\n0.463691 0.860634 0.679486 Co\n0.536309 0.139366 0.679486 Co\n0.963691 0.639366 0.179486 Co\n0.036309 0.360634 0.179486 Co\n0.930493 0.724470 0.372840 Co\n0.069507 0.275530 0.372840 Co\n0.569507 0.224470 0.872840 Co\n0.430493 0.775530 0.872840 Co\n0.069507 0.275530 0.627160 Co\n0.930493 0.724470 0.627160 Co\n0.430493 0.775530 0.127160 Co\n0.569507 0.224470 0.127160 Co\n0.724470 0.930493 0.372840 Co\n0.275530 0.069507 0.372840 Co\n0.224470 0.569507 0.872840 Co\n0.775530 0.430493 0.872840 Co\n0.275530 0.069507 0.627160 Co\n0.724470 0.930493 0.627160 Co\n0.775530 0.430493 0.127160 Co\n0.224470 0.569507 0.127160 Co\n0.877952 0.877952 0.500000 B\n0.122048 0.122048 0.500000 B\n0.622048 0.377952 0.000000 B\n0.377952 0.622048 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Co-Pr",
"density": 8.44931736374648,
"density_atomic": 0.0773926435318728,
"volume": 878.6364814117686,
"volume_molar": 7.781283188136463,
"formula_full": "Pr8 Co56 B4",
"formula_reduced": "Pr2Co14B",
"formula_anonymous": "AB2C14",
"energy": -470.17484,
"energy_per_atom": -6.914335882352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.17484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.7237315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.338000Z",
"spacegroup": 136
},
{
"id": "mp-1203999",
"created_at": "2022-09-04T14:42:38.197340Z",
"structure_string": "Sb4 Xe2 F26\n1.0\n8.080933 0.000000 0.000000\n-2.361022 8.530326 0.000000\n-2.299165 -3.113381 8.407780\nSb Xe F\n4 2 26\ndirect\n0.677185 0.453278 0.289137 Sb\n0.322815 0.546722 0.710863 Sb\n0.829390 0.037994 0.215596 Sb\n0.170610 0.962006 0.784404 Sb\n0.244616 0.755202 0.249678 Xe\n0.755384 0.244798 0.750322 Xe\n0.149887 0.501643 0.160590 F\n0.850113 0.498357 0.839410 F\n0.341303 0.008817 0.339174 F\n0.658697 0.991183 0.660826 F\n0.929771 0.592058 0.383280 F\n0.070229 0.407942 0.616720 F\n0.440149 0.287865 0.190339 F\n0.559851 0.712135 0.809661 F\n0.677445 0.434825 0.489886 F\n0.322555 0.565175 0.510114 F\n0.695799 0.439500 0.084941 F\n0.304201 0.560500 0.915059 F\n0.594324 0.636886 0.313003 F\n0.405676 0.363114 0.686997 F\n0.781708 0.260406 0.268042 F\n0.218292 0.739594 0.731958 F\n0.873357 0.832213 0.167277 F\n0.126643 0.167787 0.832723 F\n0.817629 0.045228 0.420415 F\n0.182371 0.954772 0.579585 F\n0.832125 0.068433 0.019709 F\n0.167875 0.931567 0.980291 F\n0.570353 0.930815 0.130143 F\n0.429647 0.069185 0.869857 F\n0.083780 0.166130 0.310129 F\n0.916220 0.833870 0.689871 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Xe",
"F"
],
"chemical_system": "F-Sb-Xe",
"density": 3.563000784074631,
"density_atomic": 0.05521302022525035,
"volume": 579.5734388274882,
"volume_molar": 10.907102591801198,
"formula_full": "Sb4 Xe2 F26",
"formula_reduced": "Sb2XeF13",
"formula_anonymous": "AB2C13",
"energy": -134.60379179,
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"updated_at": "2021-11-28T01:35:50.743000Z",
"spacegroup": 2
}
]
}